TY - JOUR
T1 - Curvature dependence of hydrophobic hydration dynamics
AU - Weiß, R. Gregor
AU - Heyden, Matthias
AU - Dzubiella, Joachim
N1 - Publisher Copyright:
© 2015 American Physical Society.
PY - 2015/5/5
Y1 - 2015/5/5
N2 - We investigate the solute curvature dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both the lateral and perpendicular diffusivity, as well as for H-bond kinetics of water in the first hydration shell, we find a nonmonotonic solute-size dependence, exhibiting extrema close to the well-known structural crossover length scale for hydrophobic hydration. Additionally, we find an apparent anomalous diffusion for water moving parallel to the surface of small solutes, which, however, can be explained by topology effects. Our findings regarding the intimate connection between solute curvature and water dynamics has implications for our understanding of hydration dynamics at heterogeneous biomolecular surfaces.
AB - We investigate the solute curvature dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both the lateral and perpendicular diffusivity, as well as for H-bond kinetics of water in the first hydration shell, we find a nonmonotonic solute-size dependence, exhibiting extrema close to the well-known structural crossover length scale for hydrophobic hydration. Additionally, we find an apparent anomalous diffusion for water moving parallel to the surface of small solutes, which, however, can be explained by topology effects. Our findings regarding the intimate connection between solute curvature and water dynamics has implications for our understanding of hydration dynamics at heterogeneous biomolecular surfaces.
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U2 - 10.1103/PhysRevLett.114.187802
DO - 10.1103/PhysRevLett.114.187802
M3 - Article
AN - SCOPUS:84930225468
SN - 0031-9007
VL - 114
JO - Physical Review Letters
JF - Physical Review Letters
IS - 18
M1 - 187802
ER -